12-[[4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazol-3-yl]oxy]dodecyl acetate;hydrochloride

C22H38ClN3O3S — CID 10226456

IUPAC12-[[4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazol-3-yl]oxy]dodecyl acetate;hydrochloride
SMILESCC(=O)OCCCCCCCCCCCCOc1nsnc1C1=CCCN(C)C1.Cl
InChIInChI=1S/C22H37N3O3S.ClH/c1-19(26)27-16-11-9-7-5-3-4-6-8-10-12-17-28-22-21(23-29-24-22)20-14-13-15-25(2)18-20;/h14H,3-13,15-18H2,1-2H3;1H
InChIKeyCQGQFKBWLUBQQX-UHFFFAOYSA-N
MW460.08 g/mol
LogP5.52
Rot. Bonds15

About 12-[[4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazol-3-yl]oxy]dodecyl acetate;hydrochloride

12-[[4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazol-3-yl]oxy]dodecyl acetate;hydrochloride (PubChem CID 10226456) has the molecular formula C22H38ClN3O3S and a molecular weight of 460.08 g/mol. Its IUPAC name is 12-[[4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazol-3-yl]oxy]dodecyl acetate;hydrochloride.

Molecular Properties

Compound Name12-[[4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazol-3-yl]oxy]dodecyl acetate;hydrochloride
PubChem CID10226456
Molecular FormulaC22H38ClN3O3S
Molecular Weight460.08 g/mol
Exact Mass459.23
IUPAC Name12-[[4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazol-3-yl]oxy]dodecyl acetate;hydrochloride
SMILESCC(=O)OCCCCCCCCCCCCOc1nsnc1C1=CCCN(C)C1.Cl
InChIInChI=1S/C22H37N3O3S.ClH/c1-19(26)27-16-11-9-7-5-3-4-6-8-10-12-17-28-22-21(23-29-24-22)20-14-13-15-25(2)18-20;/h14H,3-13,15-18H2,1-2H3;1H
InChIKeyCQGQFKBWLUBQQX-UHFFFAOYSA-N
XLogP5.52
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.08
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 12-[[4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazol-3-yl]oxy]dodecyl acetate;hydrochloride?
The IUPAC name of 12-[[4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazol-3-yl]oxy]dodecyl acetate;hydrochloride (CID 10226456) is 12-[[4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazol-3-yl]oxy]dodecyl acetate;hydrochloride.
What is the SMILES notation for 12-[[4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazol-3-yl]oxy]dodecyl acetate;hydrochloride?
The canonical SMILES for 12-[[4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazol-3-yl]oxy]dodecyl acetate;hydrochloride is CC(=O)OCCCCCCCCCCCCOc1nsnc1C1=CCCN(C)C1.Cl.
What is the InChIKey of 12-[[4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazol-3-yl]oxy]dodecyl acetate;hydrochloride?
The InChIKey is CQGQFKBWLUBQQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N3O3S.ClH/c1-19(26)27-16-11-9-7-5-3-4-6-8-10-12-17-28-22-21(23-29-24-22)20-14-13-15-25(2)18-20;/h14H,3-13,15-18H2,1-2H3;1H.
What are the key properties of 12-[[4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazol-3-yl]oxy]dodecyl acetate;hydrochloride?
12-[[4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazol-3-yl]oxy]dodecyl acetate;hydrochloride has a molecular weight of 460.08 g/mol, XLogP of 5.52, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[[4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazol-3-yl]oxy]dodecyl acetate;hydrochloride is sourced from PubChem (CID 10226456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).